Information card for entry 2231255

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C16 H15 Cl O4 S
• Calculated formula: C16 H15 Cl O4 S
• SMILES: Clc1sc(cc1)C(=O)/C=C/c1cc(OC)c(OC)cc1OC
• Title of publication: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Prabhu, A. N.; Jayarama, A.; Row, T. N. Guru; Upadhyaya, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2086
• a: 18.2795 ± 0.0012 Å
• b: 9.0393 ± 0.0007 Å
• c: 9.8673 ± 0.0006 Å
• α: 90°
• β: 99.39 ± 0.004°
• γ: 90°
• Cell volume: 1608.57 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2048
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes